Information card for entry 2231407

Structure parameters

• Chemical name: 1,7,8,9,10,10-Hexachloro-4-(thiophen-2-ylmethyl)-4- azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Formula: C14 H7 Cl6 N O2 S
• Calculated formula: C14 H7 Cl6 N O2 S
• SMILES: [C@]12([C@H]3C(=O)N(C(=O)[C@H]3[C@@](C(=C1Cl)Cl)(C2(Cl)Cl)Cl)Cc1cccs1)Cl
• Title of publication: 1,7,8,9,10,10-Hexachloro-4-(thiophen-2-ylmethyl)-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
• Authors of publication: Manohar, R.; Harikrishna, M.; Ramanathan, C. R.; SureshKumar, M.; Gunasekaran, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2391
• a: 23.8136 ± 0.001 Å
• b: 23.8136 ± 0.001 Å
• c: 12.624 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7158.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.821
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes